N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase编号: 665055
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c12c(CN(C(=O)Nc3ccc(c4nc(no4)CC)cc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1ccc(cc1)c1onc(n1)CC
• InChI: InChI=1S/C18H20N6O3/c1-2-16-21-17(27-22-16)12-3-5-14(6-4-12)20-18(26)23-10-13-9-19-24(7-8-25)15(13)11-23/h3-6,9,25H,2,7-8,10-11H2,1H3,(H,20,26)
• InChIKey: BNWAUHMTRTXMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC传统名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• 别名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.655495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5465302
• LogD (pH = 7.4): 1.5465786
• Log P: 1.5465815
• 摩尔折射率: 122.6005 cm^3
• 极化性: 37.118797 Å^3
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.47
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 5